CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19082 (7083)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey RYTFSXYZAYHCOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.1717

PSA 99.38

MR 95.5992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.3521

PM7_Total_Energy_ev -4497.35461

PM7_Electronic_Energy_ev -35355.81559

PM7_Dipole_Debye 2.13667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 345.59

PM7_COSMO_Volue_cubic_ang 410.13

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 2.9664797913950456

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(1-phenanthryloxy)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)ccc3c2cccc3OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc3c2ccc2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2

InChI_3D 1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,20,10,11,12,13,14,18,16,15,17,19,25,23,22,24,26,21/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;s15;s15;s16;s17;s18;s18s19;s15;s16;s17;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;/rC:4.5736,6.5712,0;5.2202,5.8009,0;3.8478,2.0066,0;3.5845,6.3935,0;4.8778,4.8531,0;4.1935,2.9574,0;2.2468,5.2778,0;1.8978,4.3316,0;2.8503,1.8333,0;3.2427,5.4537,0;3.8895,4.6835,0;3.5483,3.7302,0;2.5509,3.5569,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.7438,7.0413,0;5.7125,5.8883,0;4.1688,1.6233,0;3.2625,6.7759,0;5.1988,4.4697,0;4.686,3.0436,0;1.9262,5.6614,0;1.4053,4.2453,0;2.6786,1.3638,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI19082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19082.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	RYTFSXYZAYHCOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.1717
PSA	99.38
MR	95.5992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.3521
PM7_Total_Energy_ev	-4497.35461
PM7_Electronic_Energy_ev	-35355.81559
PM7_Dipole_Debye	2.13667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	345.59
PM7_COSMO_Volue_cubic_ang	410.13
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	2.9664797913950456
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(1-phenanthryloxy)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)ccc3c2cccc3OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc3c2ccc2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2
InChI_3D	1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,20,10,11,12,13,14,18,16,15,17,19,25,23,22,24,26,21/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;s15;s15;s16;s17;s18;s18s19;s15;s16;s17;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;/rC:4.5736,6.5712,0;5.2202,5.8009,0;3.8478,2.0066,0;3.5845,6.3935,0;4.8778,4.8531,0;4.1935,2.9574,0;2.2468,5.2778,0;1.8978,4.3316,0;2.8503,1.8333,0;3.2427,5.4537,0;3.8895,4.6835,0;3.5483,3.7302,0;2.5509,3.5569,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.7438,7.0413,0;5.7125,5.8883,0;4.1688,1.6233,0;3.2625,6.7759,0;5.1988,4.4697,0;4.686,3.0436,0;1.9262,5.6614,0;1.4053,4.2453,0;2.6786,1.3638,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI19082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19082.sdf